Journal article
H-H interactions in Pd
A discussion of the H-H interactions in a metal is given. Based on self-consistent total-energy calculations within the local-density approximation for H2 in a homogeneous electron gas, we show that metallic electrons make the H-H interaction more repulsive than in vacuum. Using effective-medium theory to calculate total energies we show the same tendency for the short-range part of the H-H interaction when two H atoms are squeezed into a single site in Pd or PdH.
At longer range (of the order a lattice constant) there is an attractive, lattice-mediated H-H interaction. On the basis of the calculated energetics, the thermodynamical properties of various palladium hydrides are modeled.
Language: | English |
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Year: | 1989 |
Pages: | 1993-1996 |
ISSN: | 1550235x , 10980121 , 24699950 , 10953795 and 01631829 |
Types: | Journal article |
DOI: | 10.1103/PhysRevB.40.1993 |
ORCIDs: | Jacobsen, Karsten Wedel and Nørskov, Jens Kehlet |